相关论文: First principles study of rare-earth oxides

The electronic structure of the rare earth nitrides is studied systematically using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the rare…

Stable binary rare earth (RE) oxides are usually trivalent RE ion sesquioxides (RE2O3), that are highly insulating and either nonmagnetic or antiferromagnetic. On the other hand, rocksalt-type divalent RE ion monoxides (REOs) have been…

We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare earth monopnictides and monochalcogenides, composed of…

The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density (SIC-LSD) approximation.…

We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle electronic structure methods (DFT) implemented in Quantum Espresso (QE). In this article we have studied heather-to neglected…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…

The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…

In this work, the structural, optical, and electronic properties of rare-earth perovskites of the general formula RCrO3, where R represents the rare-earth Gd, Tb, Dy, Ho, Er, and Tm, have been studied in detail. These compounds were…

Using density functional theory plus self-consistent Hubbard $U$ (DFT$+U_{sc}$) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO$_3$ (\textit{R} = Pr -- Lu). Our…

The properties of AMO3 perovskite oxides, where M is a 3d transition metal, depend strongly on the level of covalency between the metal d and oxygen p orbitals. With their complex spin orders and metal-insulator transition, rare-earth…

We report zero field muon spin relaxation (muSR) measurements on RFeAsO with R = La, Ce, Pr, and Sm. We study the interaction of the FeAs and R (rare earth) electronic systems in the non superconducting magnetically ordered parent compounds…

The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…

High entropy oxides (HEO) are a recently introduced class of oxide materials, which are characterized by a large number of elements (i.e. five or more) sharing one lattice site which crystallize in a single phase structure. One complex…

In rare-earth semiconductors, wide ligand $p$ and rare-earth 5$d$ bands coexist with localized, partially filled 4$f$ shells. A simultaneous description for both extended and localized states represents a significant challenge for…

The electronic structures of CeRhSn and CeRuSn are self-consistently calculated within density functional theory using the local spin density approximation for exchange and correlation. In agreement with experimental findings, the analyses…

We investigate the electronic structure of SrRuO3 and CaRuO3 using full potential linearized augmented plane wave method within the local spin density approximations. The ferromagnetic ground state in SrRuO3 could exactly be described in…

In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the…

Na$_{0.5}$(Bi$_3$/4RE$_{1/4}$)$_{0.5}$TiO$_3$ (RENBT, RE = Nd, Gd, Dy, and Ho) compounds were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW) method based on…

Polycrystalline samples of RE2O2CO3 (RE = Pr, Nd, Gd, Tb, Dy, Ho, Er, and Yb) with a unique rare-earth bilayer of triangular lattice were synthesized and studied by DC and AC magnetic susceptibility. Data reveals various magnetic ground…